N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H14F3N3OS — CID 63710766

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1sc(NC(=O)C2(C(F)(F)F)CCNC2)c(C#N)c1C
InChIInChI=1S/C13H14F3N3OS/c1-7-8(2)21-10(9(7)5-17)19-11(20)12(13(14,15)16)3-4-18-6-12/h18H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyWDLNGODFJYTKRJ-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.72
Rot. Bonds2

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 63710766) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID63710766
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1sc(NC(=O)C2(C(F)(F)F)CCNC2)c(C#N)c1C
InChIInChI=1S/C13H14F3N3OS/c1-7-8(2)21-10(9(7)5-17)19-11(20)12(13(14,15)16)3-4-18-6-12/h18H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyWDLNGODFJYTKRJ-UHFFFAOYSA-N
XLogP2.72
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 63710766) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1sc(NC(=O)C2(C(F)(F)F)CCNC2)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is WDLNGODFJYTKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-7-8(2)21-10(9(7)5-17)19-11(20)12(13(14,15)16)3-4-18-6-12/h18H,3-4,6H2,1-2H3,(H,19,20).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 317.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 63710766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).